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Updated: Jun 25, 2025

Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
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Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid

Published on: January 25, 2020

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N··CO n → π* 相互作用:气相电子和振动光谱与量子化学计算相结合

Prakash Panwaria1, Aloke Das1

  • 1Department of Chemistry, Indian Institute of Science Education and Research Pune, Dr. Homi Bhabha Road, Pashan, Pune 411008, India.

The journal of physical chemistry. A
|May 30, 2024
PubMed
概括

这项研究揭示了N···CO n → π*在乙烯-2-(2-(dimethylamino) phenyl) 乙酸盐中的相互作用,使用气相光谱学. 这一发现对于理解药物设计中的分子相互作用至关重要.

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Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method05:51

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method

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